N-(2-butan-2-ylphenyl)-2-chloro-4,5-difluorobenzamide

C17H16ClF2NO — CID 4779890

IUPACN-(2-butan-2-ylphenyl)-2-chloro-4,5-difluorobenzamide
SMILESCCC(C)c1ccccc1NC(=O)c1cc(F)c(F)cc1Cl
InChIInChI=1S/C17H16ClF2NO/c1-3-10(2)11-6-4-5-7-16(11)21-17(22)12-8-14(19)15(20)9-13(12)18/h4-10H,3H2,1-2H3,(H,21,22)
InChIKeyYCHSQBRGBJPUOB-UHFFFAOYSA-N
MW323.77 g/mol
LogP5.38
Rot. Bonds4

About N-(2-butan-2-ylphenyl)-2-chloro-4,5-difluorobenzamide

N-(2-butan-2-ylphenyl)-2-chloro-4,5-difluorobenzamide (PubChem CID 4779890) has the molecular formula C17H16ClF2NO and a molecular weight of 323.77 g/mol. Its IUPAC name is N-(2-butan-2-ylphenyl)-2-chloro-4,5-difluorobenzamide.

Molecular Properties

Compound NameN-(2-butan-2-ylphenyl)-2-chloro-4,5-difluorobenzamide
PubChem CID4779890
Molecular FormulaC17H16ClF2NO
Molecular Weight323.77 g/mol
Exact Mass323.09
IUPAC NameN-(2-butan-2-ylphenyl)-2-chloro-4,5-difluorobenzamide
SMILESCCC(C)c1ccccc1NC(=O)c1cc(F)c(F)cc1Cl
InChIInChI=1S/C17H16ClF2NO/c1-3-10(2)11-6-4-5-7-16(11)21-17(22)12-8-14(19)15(20)9-13(12)18/h4-10H,3H2,1-2H3,(H,21,22)
InChIKeyYCHSQBRGBJPUOB-UHFFFAOYSA-N
XLogP5.38
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500323.77
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze N-(2-butan-2-ylphenyl)-2-chloro-4,5-difluorobenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 2,4-dichloro-5-fluorobenzoate
CID 8649135
N-(2-butan-2-ylphenyl)-2-fluoro-3-methylbenzamide
CID 80710438
N-[2-[(2S)-butan-2-yl]phenyl]-2-chloro-5-(diethylsulfamoyl)benzamide
CID 2670785
N-[2-[(2R)-butan-2-yl]phenyl]benzamide
CID 849169
N-(2-butan-2-ylphenyl)-6-fluoropyridine-2-carboxamide
CID 115497570
2,5-dichloro-N-(2-propan-2-ylphenyl)benzamide
CID 966223
N-[2-[(2R)-butan-2-yl]phenyl]acetamide
CID 959734
[(2R)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl] 2-chloro-4-fluorobenzoate
CID 7825965
[(2R)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl] 5-chloro-2-fluorobenzoate
CID 8620482
N-(2-benzoylphenyl)-2-chloro-4,5-difluorobenzamide
CID 992682
2,4-dichloro-N-[2-(1-hydroxyethyl)phenyl]benzamide
CID 43508509
3-amino-N-[2-[(2S)-butan-2-yl]phenyl]-2-methylbenzamide
CID 97030400

Frequently Asked Questions

What is the IUPAC name of N-(2-butan-2-ylphenyl)-2-chloro-4,5-difluorobenzamide?
The IUPAC name of N-(2-butan-2-ylphenyl)-2-chloro-4,5-difluorobenzamide (CID 4779890) is N-(2-butan-2-ylphenyl)-2-chloro-4,5-difluorobenzamide.
What is the SMILES notation for N-(2-butan-2-ylphenyl)-2-chloro-4,5-difluorobenzamide?
The canonical SMILES for N-(2-butan-2-ylphenyl)-2-chloro-4,5-difluorobenzamide is CCC(C)c1ccccc1NC(=O)c1cc(F)c(F)cc1Cl.
What is the InChIKey of N-(2-butan-2-ylphenyl)-2-chloro-4,5-difluorobenzamide?
The InChIKey is YCHSQBRGBJPUOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClF2NO/c1-3-10(2)11-6-4-5-7-16(11)21-17(22)12-8-14(19)15(20)9-13(12)18/h4-10H,3H2,1-2H3,(H,21,22).
What are the key properties of N-(2-butan-2-ylphenyl)-2-chloro-4,5-difluorobenzamide?
N-(2-butan-2-ylphenyl)-2-chloro-4,5-difluorobenzamide has a molecular weight of 323.77 g/mol, XLogP of 5.38, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-butan-2-ylphenyl)-2-chloro-4,5-difluorobenzamide is sourced from PubChem (CID 4779890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).